1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea

C14H9ClFN3O2S — CID 87432491

IUPAC1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea
SMILESO=C(Nc1ccccc1F)N(S)c1noc2cc(Cl)ccc12
InChIInChI=1S/C14H9ClFN3O2S/c15-8-5-6-9-12(7-8)21-18-13(9)19(22)14(20)17-11-4-2-1-3-10(11)16/h1-7,22H,(H,17,20)
InChIKeyWWVUBEBRVUEGEC-UHFFFAOYSA-N
MW337.76 g/mol
LogP4.50
Rot. Bonds2

About 1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea

1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea (PubChem CID 87432491) has the molecular formula C14H9ClFN3O2S and a molecular weight of 337.76 g/mol. Its IUPAC name is 1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea
PubChem CID87432491
Molecular FormulaC14H9ClFN3O2S
Molecular Weight337.76 g/mol
Exact Mass337.01
IUPAC Name1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea
SMILESO=C(Nc1ccccc1F)N(S)c1noc2cc(Cl)ccc12
InChIInChI=1S/C14H9ClFN3O2S/c15-8-5-6-9-12(7-8)21-18-13(9)19(22)14(20)17-11-4-2-1-3-10(11)16/h1-7,22H,(H,17,20)
InChIKeyWWVUBEBRVUEGEC-UHFFFAOYSA-N
XLogP4.50
TPSA58.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea?
The IUPAC name of 1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea (CID 87432491) is 1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea.
What is the SMILES notation for 1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea?
The canonical SMILES for 1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea is O=C(Nc1ccccc1F)N(S)c1noc2cc(Cl)ccc12.
What is the InChIKey of 1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea?
The InChIKey is WWVUBEBRVUEGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O2S/c15-8-5-6-9-12(7-8)21-18-13(9)19(22)14(20)17-11-4-2-1-3-10(11)16/h1-7,22H,(H,17,20).
What are the key properties of 1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea?
1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea has a molecular weight of 337.76 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,2-benzoxazol-3-yl)-3-(2-fluorophenyl)-1-sulfanylurea is sourced from PubChem (CID 87432491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).